3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid

C10H12F3NO3S — CID 134094897

IUPAC3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)8-3-1-4-9(7-8)14-5-2-6-18(15,16)17/h1,3-4,7,14H,2,5-6H2,(H,15,16,17)
InChIKeyXMKZYWSUXLJODC-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.40
Rot. Bonds5

About 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid

3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid (PubChem CID 134094897) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
PubChem CID134094897
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)8-3-1-4-9(7-8)14-5-2-6-18(15,16)17/h1,3-4,7,14H,2,5-6H2,(H,15,16,17)
InChIKeyXMKZYWSUXLJODC-UHFFFAOYSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
CID 87844997
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid
CID 175277279
N-hept-6-enyl-3-(trifluoromethyl)aniline
CID 107006422
3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid
CID 58691944
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol
CID 1477628
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid (CID 134094897) is 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid is O=S(=O)(O)CCCNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid?
The InChIKey is XMKZYWSUXLJODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c11-10(12,13)8-3-1-4-9(7-8)14-5-2-6-18(15,16)17/h1,3-4,7,14H,2,5-6H2,(H,15,16,17).
What are the key properties of 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid?
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid has a molecular weight of 283.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid is sourced from PubChem (CID 134094897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).